Compound Detail
CHEMBL3582156
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COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
Basic Information
| ChEMBL ID | CHEMBL3582156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNMQONKZFZQPCT-CZNDPXEESA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
707.7
MW (Da)
6.05
ALogP
12
HBA
1
HBD
138.5
PSA (Ų)
0.16
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.48
EC50 2 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 6.67 | 6.67 | 214.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.67 | 6.67 | 214.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 6.38 | 6.38 | 418.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 3.3 | nM | 8.48 | Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... | 25985195 |
| Unchecked | IC50 | = | 3.3 | nM | 8.48 | Reversal of Pgp-mediated paclitaxel resistance in human LCC6MDR cells assessed a... | 34597896 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 207.0 | nM | 6.68 | Modulation of BCRP (unknown origin) transfected in human HEK293/R2 cells assesse... | 25985195 |
| ATP-dependent translocase ABCB1 | EC50 | = | 214.0 | nM | 6.67 | Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... | 25985195 |
| Unchecked | EC50 | = | 214.0 | nM | 6.67 | Reversal of P-glycoprotein mediated drug resistance in human LCC6MDR cells asses... | 34597896 |
| Multidrug resistance-associated protein 1 | IC50 | = | 418.0 | nM | 6.38 | Modulation of MRP1 (unknown origin) transfected in human 2008/MRP1 cells assesse... | 25985195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25985195 | 10.1021/acs.jmedchem.5b00085 | ATP-dependent translocase ABCB1 | 7 |
| 25985195 | 10.1021/acs.jmedchem.5b00085 | Unchecked | 4 |
| 34597896 | 10.1016/j.ejmech.2021.113795 | Unchecked | 3 |
| 25985195 | 10.1021/acs.jmedchem.5b00085 | NON-PROTEIN TARGET | 2 |
| 25985195 | 10.1021/acs.jmedchem.5b00085 | Multidrug resistance-associated protein 1 | 2 |
| 25985195 | 10.1021/acs.jmedchem.5b00085 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 25985195 | 10.1021/acs.jmedchem.5b00085 | L929 | 1 |
Data from ChEMBL 36 via Core Engine